[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate

C15H26INO3 — CID 170127921

IUPAC[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(I)C(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26INO3/c1-8-12(18)20-10-17(16)13(19)11(15(5,6)7)9-14(2,3)4/h8,11H,1,9-10H2,2-7H3
InChIKeyTYFZCHCNVSOPOW-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.95
Rot. Bonds5

About [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate

[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate (PubChem CID 170127921) has the molecular formula C15H26INO3 and a molecular weight of 395.28 g/mol. Its IUPAC name is [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate.

Molecular Properties

Compound Name[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate
PubChem CID170127921
Molecular FormulaC15H26INO3
Molecular Weight395.28 g/mol
Exact Mass395.10
IUPAC Name[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(I)C(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26INO3/c1-8-12(18)20-10-17(16)13(19)11(15(5,6)7)9-14(2,3)4/h8,11H,1,9-10H2,2-7H3
InChIKeyTYFZCHCNVSOPOW-UHFFFAOYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide
CID 130437627
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
N-(2-amino-2-oxoethyl)-2-tert-butyl-4,4-dimethylpentanamide
CID 88988167
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
[1-(diethylamino)-2,2-dimethylpropyl] prop-2-enoate
CID 54194729
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272

Frequently Asked Questions

What is the IUPAC name of [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate?
The IUPAC name of [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate (CID 170127921) is [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate.
What is the SMILES notation for [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate?
The canonical SMILES for [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate is C=CC(=O)OCN(I)C(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate?
The InChIKey is TYFZCHCNVSOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26INO3/c1-8-12(18)20-10-17(16)13(19)11(15(5,6)7)9-14(2,3)4/h8,11H,1,9-10H2,2-7H3.
What are the key properties of [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate?
[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate has a molecular weight of 395.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate is sourced from PubChem (CID 170127921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).